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38 #ifndef INTEGRALS_2EL_EXPLICIT_HEADER
39 #define INTEGRALS_2EL_EXPLICIT_HEADER
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
int noOfBasisFuncs
Definition: basisinfo.h:120
ergo_real do_2e_integral(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:75
Constants for the number pi and some related numbers like sqrt(pi).
Definition: basisinfo.h:50
Memory allocation/deallocation routines.
#define LOG_CAT_ERROR
Definition: output.h:47
int c
Definition: integrals_2el_boxed.cc:53
double ergo_real
Definition: realtype.h:69
Code for Boys function evaluation.
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
General functionality related to computation of integrals involving Gaussian basis functions.
int d
Definition: integrals_2el_boxed.cc:53
Definition: basisinfo.h:112
int a
Definition: integrals_2el_boxed.cc:53
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
int compute_2e_matrix_list_explicit(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)
Definition: integrals_2el_explicit.cc:323
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int b
Definition: integrals_2el_boxed.cc:53
Code for explicit computation of 4-index 2-electron integrals.
void print(int area, const char *routine)
Definition: utilities.h:111
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
#define set_abcd_list_item_macro(i, A, B, C, D)
Definition: integrals_2el_explicit.cc:65
static int globalCount
Definition: integrals_2el_explicit.cc:71
Code for setting up basis functions starting from shells.
ergo_real do_2e_integral_general(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo_mu, const BasisInfoStruct &basisInfo_nu, const BasisInfoStruct &basisInfo_la, const BasisInfoStruct &basisInfo_si, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:93
#define LOG_AREA_INTEGRALS
Definition: output.h:60
Definition: integral_info.h:148
Definition: integrals_2el_boxed.cc:52
int compute_2e_matrix_simple(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
Definition: integrals_2el_explicit.cc:165
static int compute_J_and_K_integraldriven(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, ergo_real *dens)
Definition: integrals_2el_explicit.cc:204
void ergo_free(void *p)
Definition: memorymanag.cc:68
int compute_2e_matrix_list_explicit(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)
Definition: integrals_2el_explicit.cc:323
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ergo_real do_2e_integral_general(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo_mu, const BasisInfoStruct &basisInfo_nu, const BasisInfoStruct &basisInfo_la, const BasisInfoStruct &basisInfo_si, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:93
int compute_2e_matrix_simple(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
Definition: integrals_2el_explicit.cc:165
ergo_real do_2e_integral_using_symb_info(const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
Definition: integrals_2el_single.cc:125
ergo_real do_2e_integral(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:75
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.